7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 191253
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c2c(=O)oc3c(CN4CCCC4)c(ccc3c2)O)nc2c(n1C)cccc2
• Canonical SMILES: Oc1ccc2c(c1CN1CCCC1)oc(=O)c(c2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-18-7-3-2-6-17(18)23-21(24)15-12-14-8-9-19(26)16(20(14)28-22(15)27)13-25-10-4-5-11-25/h2-3,6-9,12,26H,4-5,10-11,13H2,1H3
• InChIKey: PKQHRMASFBIBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-3-(1-methyl-1,3-benzodiazol-2-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164247163
• PubChem CID: 5506064

理论计算性质

• Acid pKa: 6.5483913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9842348
• LogD (pH = 7.4): 1.9775251
• Log P: 2.0087895
• 摩尔折射率: 107.3497 cm^3
• 极化性: 42.05177 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds